REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2kjc_1_A DATA FIRST_RESID 9 DATA SEQUENCE NTDTLERVTE IFKALGDYNR IRIMELLSVS EASVGHISHQ LNLSQSNVSH DATA SEQUENCE QLKLLKSVHL VKAKRQGQSM IYSLDDIHVA TMLKQAIHHA NHPKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 N HA 0.000 4.744 4.740 0.007 0.000 0.220 9 N C 0.000 175.515 175.510 0.009 0.000 1.280 9 N CA 0.000 53.054 53.050 0.007 0.000 0.885 9 N CB 0.000 38.491 38.487 0.007 0.000 1.341 10 T N -0.308 114.250 114.554 0.008 0.000 2.778 10 T HA -0.260 4.096 4.350 0.011 0.000 0.269 10 T C 1.199 175.905 174.700 0.011 0.000 1.050 10 T CA 3.490 65.595 62.100 0.010 0.000 1.137 10 T CB -0.465 68.407 68.868 0.007 0.000 0.860 10 T HN 0.161 8.405 8.240 0.007 0.000 0.468 11 D N 0.707 121.113 120.400 0.010 0.000 2.117 11 D HA -0.226 4.420 4.640 0.010 0.000 0.197 11 D C 2.161 178.469 176.300 0.013 0.000 0.987 11 D CA 3.726 57.732 54.000 0.010 0.000 0.829 11 D CB -0.533 40.271 40.800 0.008 0.000 0.961 11 D HN 0.386 8.735 8.370 0.008 0.026 0.460 12 T N 0.894 115.456 114.554 0.014 0.000 2.674 12 T HA -0.355 4.004 4.350 0.015 0.000 0.265 12 T C 1.973 176.688 174.700 0.025 0.000 1.039 12 T CA 3.013 65.122 62.100 0.017 0.000 1.150 12 T CB -0.064 68.812 68.868 0.014 0.000 0.864 12 T HN -0.598 7.558 8.240 0.012 0.091 0.427 13 L N 1.149 122.388 121.223 0.026 0.000 2.129 13 L HA -0.378 3.988 4.340 0.043 0.000 0.212 13 L C 1.579 178.474 176.870 0.042 0.000 1.087 13 L CA 3.034 57.894 54.840 0.034 0.000 0.757 13 L CB -0.768 41.306 42.059 0.025 0.000 0.896 13 L HN -0.382 7.860 8.230 0.020 0.000 0.434 14 E N -2.121 118.098 120.200 0.032 0.000 2.107 14 E HA -0.345 4.027 4.350 0.036 0.000 0.191 14 E C 2.714 179.338 176.600 0.040 0.000 0.982 14 E CA 3.222 59.642 56.400 0.033 0.000 0.809 14 E CB -0.220 29.493 29.700 0.022 0.000 0.756 14 E HN -0.583 7.678 8.360 0.025 0.114 0.459 15 R N -0.077 120.443 120.500 0.032 0.000 2.066 15 R HA -0.283 4.070 4.340 0.022 0.000 0.232 15 R C 2.403 178.725 176.300 0.037 0.000 1.131 15 R CA 3.310 59.425 56.100 0.025 0.000 0.955 15 R CB 0.093 30.401 30.300 0.013 0.000 0.851 15 R HN -0.429 7.765 8.270 0.027 0.092 0.432 16 V N -3.391 116.555 119.914 0.052 0.000 2.764 16 V HA -0.423 3.704 4.120 0.012 0.000 0.261 16 V C 1.151 177.379 176.094 0.222 0.000 1.108 16 V CA 3.737 66.092 62.300 0.091 0.000 1.129 16 V CB -0.665 31.233 31.823 0.125 0.000 0.701 16 V HN 0.315 8.533 8.190 0.046 0.000 0.495 17 T N 0.384 115.047 114.554 0.182 0.000 3.010 17 T HA -0.151 4.437 4.350 0.397 0.000 0.252 17 T C 1.288 176.108 174.700 0.199 0.000 1.047 17 T CA 4.351 66.595 62.100 0.240 0.000 1.140 17 T CB 0.204 69.146 68.868 0.124 0.000 0.885 17 T HN -0.668 7.438 8.240 0.113 0.202 0.464 18 E N 2.452 122.710 120.200 0.096 0.000 2.204 18 E HA -0.287 4.102 4.350 0.065 0.000 0.194 18 E C 2.198 178.812 176.600 0.022 0.000 0.989 18 E CA 2.878 59.310 56.400 0.055 0.000 0.824 18 E CB -0.190 29.524 29.700 0.023 0.000 0.756 18 E HN -0.273 8.023 8.360 0.076 0.110 0.477 19 I N -1.068 119.474 120.570 -0.046 0.000 2.076 19 I HA -0.460 3.629 4.170 -0.134 0.000 0.237 19 I C 1.441 177.441 176.117 -0.195 0.000 1.059 19 I CA 3.607 64.787 61.300 -0.200 0.000 1.317 19 I CB -0.224 37.515 38.000 -0.434 0.000 1.037 19 I HN -0.404 7.764 8.210 -0.024 0.027 0.398 20 F N -3.304 116.653 119.950 0.012 0.000 2.025 20 F HA -0.371 4.165 4.527 0.016 0.000 0.297 20 F C 2.145 177.953 175.800 0.013 0.000 1.132 20 F CA 3.102 61.110 58.000 0.013 0.000 1.191 20 F CB -0.531 38.475 39.000 0.010 0.000 0.963 20 F HN -0.715 7.368 8.300 -0.362 0.000 0.481 21 K N -0.463 120.074 120.400 0.228 0.000 2.097 21 K HA -0.524 3.866 4.320 0.117 0.000 0.214 21 K C 2.452 179.094 176.600 0.071 0.000 1.052 21 K CA 3.245 59.605 56.287 0.121 0.000 0.932 21 K CB -0.336 32.218 32.500 0.090 0.000 0.716 21 K HN -0.524 7.904 8.250 0.296 0.000 0.455 22 A N -2.305 120.541 122.820 0.044 0.000 2.272 22 A HA -0.263 4.063 4.320 0.010 0.000 0.213 22 A C 0.514 178.107 177.584 0.015 0.000 1.183 22 A CA 2.281 54.326 52.037 0.014 0.000 0.719 22 A CB -0.554 18.441 19.000 -0.008 0.000 0.771 22 A HN -0.190 7.906 8.150 0.045 0.082 0.484 23 L N -6.372 114.877 121.223 0.043 0.000 2.731 23 L HA 0.089 4.445 4.340 0.027 0.000 0.240 23 L C 0.929 177.834 176.870 0.059 0.000 1.120 23 L CA -0.469 54.401 54.840 0.049 0.000 0.913 23 L CB 0.217 42.321 42.059 0.075 0.000 1.213 23 L HN 0.501 8.506 8.230 0.070 0.268 0.515 24 G N -0.200 108.636 108.800 0.059 0.000 3.084 24 G HA2 -0.421 3.589 3.960 0.084 0.000 0.202 24 G HA3 -0.421 3.564 3.960 0.041 0.000 0.202 24 G C -0.939 173.979 174.900 0.031 0.000 1.239 24 G CA 0.905 46.040 45.100 0.057 0.000 0.779 24 G HN -0.087 8.087 8.290 0.062 0.154 0.908 25 D N 0.632 121.003 120.400 -0.048 0.000 3.883 25 D HA -0.356 4.080 4.640 -0.340 0.000 0.188 25 D C 1.513 177.699 176.300 -0.190 0.000 1.056 25 D CA 1.540 55.405 54.000 -0.225 0.000 0.706 25 D CB 0.310 40.968 40.800 -0.237 0.000 1.163 25 D HN 0.005 8.351 8.370 -0.039 0.000 0.585 26 Y N 1.532 121.843 120.300 0.020 0.000 2.314 26 Y HA -0.253 4.311 4.550 0.024 0.000 0.293 26 Y C 1.267 177.176 175.900 0.015 0.000 1.129 26 Y CA 1.586 59.698 58.100 0.020 0.000 1.201 26 Y CB -0.455 38.016 38.460 0.019 0.000 0.999 26 Y HN 0.161 7.839 8.280 -1.004 0.000 0.541 27 N N -0.129 118.397 118.700 -0.289 0.000 2.133 27 N HA -0.411 4.370 4.740 0.068 0.000 0.193 27 N C 2.252 177.741 175.510 -0.035 0.000 1.012 27 N CA 3.321 56.314 53.050 -0.096 0.000 0.871 27 N CB -0.692 37.670 38.487 -0.208 0.000 1.011 27 N HN 0.357 8.115 8.380 -1.037 0.000 0.435 28 R N -1.526 118.937 120.500 -0.062 0.000 2.090 28 R HA -0.165 4.157 4.340 -0.030 0.000 0.228 28 R C 2.118 178.425 176.300 0.010 0.000 1.110 28 R CA 2.663 58.746 56.100 -0.028 0.000 0.973 28 R CB -0.037 30.240 30.300 -0.038 0.000 0.869 28 R HN -0.719 7.464 8.270 -0.120 0.015 0.440 29 I N -0.363 120.230 120.570 0.040 0.000 2.194 29 I HA -0.449 3.751 4.170 0.051 0.000 0.246 29 I C 1.957 178.108 176.117 0.057 0.000 1.093 29 I CA 3.339 64.677 61.300 0.063 0.000 1.355 29 I CB -0.956 37.107 38.000 0.105 0.000 1.046 29 I HN -0.012 8.111 8.210 0.039 0.111 0.413 30 R N -0.885 119.654 120.500 0.065 0.000 2.073 30 R HA -0.309 4.063 4.340 0.054 0.000 0.234 30 R C 2.622 178.943 176.300 0.035 0.000 1.134 30 R CA 3.674 59.807 56.100 0.054 0.000 0.952 30 R CB -0.129 30.209 30.300 0.064 0.000 0.850 30 R HN -0.652 7.662 8.270 0.081 0.005 0.433 31 I N -0.529 120.055 120.570 0.023 0.000 2.248 31 I HA -0.565 3.613 4.170 0.014 0.000 0.248 31 I C 1.849 177.973 176.117 0.013 0.000 1.107 31 I CA 3.675 64.981 61.300 0.010 0.000 1.373 31 I CB -0.169 37.825 38.000 -0.010 0.000 1.055 31 I HN -0.816 7.342 8.210 0.022 0.065 0.418 32 M N -1.455 118.155 119.600 0.016 0.000 2.175 32 M HA -0.428 4.060 4.480 0.014 0.000 0.264 32 M C 1.550 177.865 176.300 0.024 0.000 1.063 32 M CA 4.216 59.527 55.300 0.018 0.000 1.119 32 M CB -0.180 32.433 32.600 0.021 0.000 1.377 32 M HN -0.035 8.157 8.290 0.019 0.109 0.415 33 E N 0.169 120.386 120.200 0.028 0.000 2.110 33 E HA -0.353 4.013 4.350 0.026 0.000 0.193 33 E C 2.333 178.949 176.600 0.027 0.000 0.988 33 E CA 2.840 59.257 56.400 0.028 0.000 0.804 33 E CB -0.112 29.607 29.700 0.031 0.000 0.745 33 E HN -0.579 7.683 8.360 0.031 0.117 0.458 34 L N 0.268 121.509 121.223 0.030 0.000 1.976 34 L HA -0.262 4.098 4.340 0.033 0.000 0.209 34 L C 1.675 178.569 176.870 0.041 0.000 1.071 34 L CA 2.896 57.758 54.840 0.035 0.000 0.746 34 L CB -0.625 41.457 42.059 0.039 0.000 0.890 34 L HN -0.530 7.612 8.230 0.028 0.105 0.432 35 L N -3.512 117.734 121.223 0.040 0.000 2.079 35 L HA -0.393 4.147 4.340 0.057 -0.165 0.210 35 L C 1.902 178.792 176.870 0.034 0.000 1.081 35 L CA 2.642 57.509 54.840 0.044 0.000 0.752 35 L CB -0.522 41.562 42.059 0.041 0.000 0.896 35 L HN -0.501 7.749 8.230 0.033 0.000 0.433 36 S N -2.576 113.139 115.700 0.026 0.000 2.359 36 S HA -0.390 4.089 4.470 0.014 0.000 0.223 36 S C 2.187 176.796 174.600 0.016 0.000 1.039 36 S CA 2.900 61.110 58.200 0.018 0.000 1.042 36 S CB 0.202 63.412 63.200 0.016 0.000 0.915 36 S HN -0.547 7.682 8.310 0.026 0.097 0.439 37 V N 0.799 120.725 119.914 0.020 0.000 2.343 37 V HA -0.215 3.912 4.120 0.012 0.000 0.247 37 V C 0.272 176.379 176.094 0.021 0.000 1.051 37 V CA 2.271 64.582 62.300 0.018 0.000 1.036 37 V CB 0.454 32.290 31.823 0.021 0.000 0.654 37 V HN -0.686 7.518 8.190 0.023 0.000 0.451 38 S N -2.858 112.861 115.700 0.030 0.000 2.583 38 S HA 0.091 4.574 4.470 0.022 0.000 0.294 38 S C -0.872 173.756 174.600 0.047 0.000 1.121 38 S CA -0.607 57.612 58.200 0.032 0.000 0.910 38 S CB 0.794 64.013 63.200 0.031 0.000 1.102 38 S HN -0.378 7.884 8.310 0.036 0.070 0.451 39 E N 5.121 125.346 120.200 0.041 0.000 2.492 39 E HA -0.123 4.273 4.350 0.076 0.000 0.266 39 E C -1.445 175.202 176.600 0.078 0.000 1.187 39 E CA 0.914 57.352 56.400 0.062 0.000 1.036 39 E CB 0.336 30.065 29.700 0.048 0.000 0.994 39 E HN 0.265 8.642 8.360 0.028 0.000 0.468 40 A N -1.196 121.695 122.820 0.119 0.000 2.604 40 A HA 0.216 4.575 4.320 0.065 0.000 0.295 40 A C -1.790 175.914 177.584 0.200 0.000 1.067 40 A CA -0.699 51.428 52.037 0.150 0.000 0.683 40 A CB 2.974 22.113 19.000 0.231 0.000 1.281 40 A HN 0.024 8.263 8.150 0.149 0.000 0.407 41 S N -0.181 115.624 115.700 0.175 0.000 2.681 41 S HA 0.244 4.901 4.470 0.311 0.000 0.270 41 S C 1.245 175.995 174.600 0.250 0.000 1.209 41 S CA -2.460 55.879 58.200 0.230 0.000 0.988 41 S CB 1.098 64.373 63.200 0.126 0.000 1.006 41 S HN 0.321 8.690 8.310 0.098 0.000 0.558 42 V N 1.738 121.807 119.914 0.258 0.000 2.214 42 V HA -0.289 3.871 4.120 0.066 0.000 0.245 42 V C 1.845 178.006 176.094 0.112 0.000 1.047 42 V CA 4.386 66.775 62.300 0.149 0.000 0.998 42 V CB -0.282 31.638 31.823 0.161 0.000 0.633 42 V HN 0.840 9.218 8.190 0.313 0.000 0.446 43 G N -2.334 106.537 108.800 0.119 0.000 2.450 43 G HA2 -0.374 3.612 3.960 0.043 0.000 0.220 43 G HA3 -0.374 3.639 3.960 0.088 0.000 0.220 43 G C 0.764 175.740 174.900 0.127 0.000 1.130 43 G CA 1.914 47.068 45.100 0.089 0.000 0.760 43 G HN 0.308 8.675 8.290 0.128 0.000 0.557 44 H N 0.493 119.609 119.070 0.077 0.000 2.353 44 H HA -0.261 4.391 4.556 0.160 0.000 0.300 44 H C 2.015 177.412 175.328 0.116 0.000 1.090 44 H CA 2.481 58.598 56.048 0.115 0.000 1.327 44 H CB -0.087 29.734 29.762 0.099 0.000 1.383 44 H HN -0.637 7.709 8.280 0.288 0.106 0.508 45 I N -0.808 119.842 120.570 0.132 0.000 2.361 45 I HA -0.492 3.711 4.170 0.054 0.000 0.251 45 I C 0.921 177.047 176.117 0.014 0.000 1.133 45 I CA 3.263 64.596 61.300 0.055 0.000 1.413 45 I CB -0.086 37.931 38.000 0.027 0.000 1.073 45 I HN -0.105 8.122 8.210 0.173 0.087 0.424 46 S N -0.971 114.723 115.700 -0.010 0.000 2.409 46 S HA -0.470 3.969 4.470 -0.051 0.000 0.237 46 S C 1.605 176.149 174.600 -0.092 0.000 1.060 46 S CA 3.481 61.641 58.200 -0.067 0.000 1.052 46 S CB -0.049 63.086 63.200 -0.109 0.000 0.871 46 S HN -0.448 7.748 8.310 0.015 0.123 0.465 47 H N 0.558 119.581 119.070 -0.079 0.000 2.253 47 H HA -0.305 4.210 4.556 -0.069 0.000 0.296 47 H C 1.526 176.817 175.328 -0.061 0.000 1.074 47 H CA 3.183 59.178 56.048 -0.088 0.000 1.263 47 H CB 0.111 29.779 29.762 -0.156 0.000 1.363 47 H HN -0.568 7.680 8.280 -0.018 0.022 0.489 48 Q N -2.093 117.761 119.800 0.089 0.000 1.954 48 Q HA -0.276 4.089 4.340 0.041 0.000 0.215 48 Q C 1.539 177.558 176.000 0.031 0.000 1.026 48 Q CA 2.406 58.235 55.803 0.044 0.000 0.881 48 Q CB -0.351 28.403 28.738 0.027 0.000 0.977 48 Q HN -0.424 7.897 8.270 0.085 0.000 0.416 49 L N -4.982 116.249 121.223 0.014 0.000 2.609 49 L HA 0.043 4.391 4.340 0.013 0.000 0.230 49 L C -1.245 175.617 176.870 -0.013 0.000 1.087 49 L CA -0.675 54.167 54.840 0.004 0.000 0.874 49 L CB 1.094 43.152 42.059 -0.002 0.000 1.114 49 L HN -0.385 7.850 8.230 0.009 0.000 0.488 50 N N -4.449 114.233 118.700 -0.029 0.000 5.555 50 N HA -0.472 4.127 4.740 -0.082 0.091 0.372 50 N C -0.971 174.509 175.510 -0.049 0.000 1.035 50 N CA 0.761 53.774 53.050 -0.061 0.000 2.556 50 N CB -0.514 37.927 38.487 -0.076 0.000 0.575 50 N HN -0.691 7.609 8.380 -0.020 0.068 0.729 51 L N -1.825 119.363 121.223 -0.058 0.000 7.852 51 L HA -0.125 4.188 4.340 -0.045 0.000 0.058 51 L C -1.536 175.303 176.870 -0.052 0.000 1.757 51 L CA 0.578 55.388 54.840 -0.049 0.000 1.002 51 L CB 0.297 42.330 42.059 -0.044 0.000 3.096 51 L HN 0.127 8.313 8.230 -0.073 0.000 1.251 52 S N 0.962 116.630 115.700 -0.054 0.000 2.519 52 S HA 0.217 4.657 4.470 -0.049 0.000 0.309 52 S C 0.921 175.487 174.600 -0.056 0.000 1.100 52 S CA -1.624 56.542 58.200 -0.057 0.000 1.059 52 S CB 0.334 63.493 63.200 -0.068 0.000 1.008 52 S HN 0.044 8.321 8.310 -0.055 0.000 0.478 53 Q N 8.355 128.131 119.800 -0.040 0.000 2.152 53 Q HA -0.369 3.958 4.340 -0.020 0.000 0.206 53 Q C 1.324 177.306 176.000 -0.030 0.000 0.985 53 Q CA 2.947 58.737 55.803 -0.022 0.000 0.863 53 Q CB -0.237 28.502 28.738 0.002 0.000 0.904 53 Q HN 0.851 9.100 8.270 -0.035 0.000 0.422 54 S N -0.751 114.912 115.700 -0.061 0.000 2.419 54 S HA -0.332 4.117 4.470 -0.035 0.000 0.235 54 S C 1.722 176.182 174.600 -0.233 0.000 1.019 54 S CA 2.665 60.792 58.200 -0.120 0.000 0.982 54 S CB -0.186 62.913 63.200 -0.167 0.000 0.789 54 S HN -0.280 7.978 8.310 -0.059 0.017 0.490 55 N N 1.685 120.284 118.700 -0.167 0.000 2.171 55 N HA -0.113 4.491 4.740 -0.227 0.000 0.184 55 N C 2.086 177.563 175.510 -0.056 0.000 1.021 55 N CA 2.648 55.611 53.050 -0.145 0.000 0.854 55 N CB -0.105 38.322 38.487 -0.101 0.000 0.994 55 N HN -0.050 8.092 8.380 -0.122 0.165 0.426 56 V N -0.417 119.472 119.914 -0.043 0.000 2.307 56 V HA -0.355 3.738 4.120 -0.044 0.000 0.245 56 V C 1.917 178.004 176.094 -0.013 0.000 1.045 56 V CA 3.643 65.920 62.300 -0.038 0.000 1.024 56 V CB -0.268 31.522 31.823 -0.054 0.000 0.651 56 V HN -0.845 7.229 8.190 -0.051 0.085 0.449 57 S N 0.375 116.096 115.700 0.035 0.000 2.365 57 S HA -0.473 4.023 4.470 0.043 0.000 0.225 57 S C 2.103 176.793 174.600 0.151 0.000 1.039 57 S CA 3.475 61.732 58.200 0.095 0.000 1.033 57 S CB -0.275 63.015 63.200 0.151 0.000 0.887 57 S HN 0.355 8.679 8.310 0.024 0.000 0.447 58 H N 1.834 120.892 119.070 -0.020 0.000 2.319 58 H HA -0.299 4.251 4.556 -0.010 0.000 0.299 58 H C 2.519 177.831 175.328 -0.028 0.000 1.092 58 H CA 2.949 58.986 56.048 -0.019 0.000 1.302 58 H CB -0.471 29.279 29.762 -0.019 0.000 1.373 58 H HN -0.636 7.833 8.280 0.315 0.000 0.497 59 Q N -0.689 119.168 119.800 0.094 0.000 1.942 59 Q HA -0.336 4.016 4.340 0.020 0.000 0.203 59 Q C 2.612 178.604 176.000 -0.013 0.000 0.987 59 Q CA 2.889 58.703 55.803 0.018 0.000 0.844 59 Q CB 0.058 28.788 28.738 -0.013 0.000 0.911 59 Q HN -0.740 7.593 8.270 0.104 0.000 0.423 60 L N -0.664 120.530 121.223 -0.047 0.000 2.230 60 L HA -0.465 3.825 4.340 -0.083 0.000 0.217 60 L C 1.828 178.690 176.870 -0.013 0.000 1.090 60 L CA 3.468 58.263 54.840 -0.075 0.000 0.771 60 L CB -0.207 41.739 42.059 -0.190 0.000 0.892 60 L HN -0.041 8.154 8.230 -0.060 0.000 0.438 61 K N -1.648 118.750 120.400 -0.002 0.000 2.155 61 K HA -0.281 4.048 4.320 0.016 0.000 0.203 61 K C 2.568 179.157 176.600 -0.017 0.000 1.052 61 K CA 2.869 59.152 56.287 -0.006 0.000 0.948 61 K CB -0.026 32.450 32.500 -0.041 0.000 0.728 61 K HN -0.713 7.388 8.250 0.000 0.150 0.448 62 L N -0.537 120.675 121.223 -0.019 0.000 2.044 62 L HA -0.260 4.063 4.340 -0.028 0.000 0.205 62 L C 2.232 179.094 176.870 -0.014 0.000 1.075 62 L CA 3.046 57.873 54.840 -0.020 0.000 0.747 62 L CB 0.230 42.279 42.059 -0.017 0.000 0.903 62 L HN 0.506 8.556 8.230 -0.015 0.170 0.435 63 L N -2.911 118.307 121.223 -0.008 0.000 2.265 63 L HA -0.439 3.901 4.340 -0.001 0.000 0.215 63 L C 1.431 178.314 176.870 0.022 0.000 1.117 63 L CA 2.857 57.699 54.840 0.003 0.000 0.782 63 L CB -1.142 40.916 42.059 -0.001 0.000 0.914 63 L HN -0.552 7.671 8.230 -0.012 0.000 0.441 64 K N -1.281 119.133 120.400 0.025 0.000 2.288 64 K HA -0.294 4.077 4.320 0.085 0.000 0.201 64 K C 1.755 178.354 176.600 -0.002 0.000 1.048 64 K CA 2.434 58.748 56.287 0.045 0.000 0.956 64 K CB -0.327 32.202 32.500 0.048 0.000 0.746 64 K HN -0.428 7.693 8.250 0.014 0.137 0.461 65 S N -1.324 114.357 115.700 -0.032 0.000 2.436 65 S HA -0.144 4.256 4.470 -0.118 0.000 0.228 65 S C 1.081 175.628 174.600 -0.089 0.000 1.014 65 S CA 2.349 60.502 58.200 -0.079 0.000 0.950 65 S CB -0.114 63.051 63.200 -0.059 0.000 0.784 65 S HN -0.489 7.651 8.310 -0.019 0.159 0.504 66 V N -0.668 119.228 119.914 -0.029 0.000 3.129 66 V HA -0.063 4.045 4.120 -0.020 0.000 0.259 66 V C 0.246 176.395 176.094 0.092 0.000 1.116 66 V CA 0.305 62.605 62.300 0.001 0.000 1.127 66 V CB 0.144 31.969 31.823 0.003 0.000 0.742 66 V HN -0.837 7.209 8.190 -0.011 0.138 0.474 67 H N -4.560 114.504 119.070 -0.010 0.000 3.025 67 H HA -0.193 4.365 4.556 0.003 0.000 0.255 67 H C -0.578 174.748 175.328 -0.004 0.000 1.246 67 H CA 0.227 56.273 56.048 -0.004 0.000 1.107 67 H CB -2.427 27.331 29.762 -0.007 0.000 1.259 67 H HN -0.554 7.623 8.280 0.081 0.151 0.351 68 L N -3.470 117.819 121.223 0.111 0.000 2.354 68 L HA 0.006 4.365 4.340 0.031 0.000 0.212 68 L C -1.685 175.213 176.870 0.047 0.000 1.091 68 L CA 1.537 56.406 54.840 0.048 0.000 0.828 68 L CB 1.362 43.432 42.059 0.019 0.000 0.973 68 L HN -0.572 7.693 8.230 0.103 0.027 0.461 69 V N -6.772 113.185 119.914 0.072 0.000 3.113 69 V HA 0.263 4.420 4.120 0.061 0.000 0.316 69 V C -1.174 174.981 176.094 0.102 0.000 1.125 69 V CA -3.488 58.859 62.300 0.077 0.000 1.026 69 V CB 1.735 33.602 31.823 0.075 0.000 1.080 69 V HN -0.938 7.307 8.190 0.091 0.000 0.444 70 K N 1.786 122.250 120.400 0.107 0.000 2.535 70 K HA 0.316 4.700 4.320 0.107 0.000 0.251 70 K C -2.099 174.562 176.600 0.103 0.000 0.942 70 K CA -0.133 56.210 56.287 0.094 0.000 0.798 70 K CB 3.571 36.097 32.500 0.043 0.000 1.267 70 K HN -0.125 8.193 8.250 0.114 0.000 0.434 71 A N 3.771 126.638 122.820 0.079 0.000 2.325 71 A HA 0.420 4.807 4.320 -0.077 -0.113 0.333 71 A C -0.868 176.669 177.584 -0.078 0.000 1.155 71 A CA -1.269 50.751 52.037 -0.028 0.000 0.814 71 A CB 1.912 20.902 19.000 -0.017 0.000 1.206 71 A HN 0.290 8.489 8.150 0.082 0.000 0.482 72 K N -0.041 120.267 120.400 -0.153 0.000 2.443 72 K HA 0.304 4.580 4.320 -0.072 0.000 0.251 72 K C -1.622 174.899 176.600 -0.132 0.000 0.972 72 K CA -1.224 54.999 56.287 -0.108 0.000 0.833 72 K CB 4.014 36.465 32.500 -0.081 0.000 1.317 72 K HN 0.205 8.304 8.250 -0.252 0.000 0.441 73 R N 0.527 120.975 120.500 -0.088 0.000 2.368 73 R HA 0.064 4.343 4.340 -0.100 0.000 0.302 73 R C -0.286 175.973 176.300 -0.068 0.000 1.002 73 R CA 0.023 56.076 56.100 -0.080 0.000 0.929 73 R CB 0.835 31.102 30.300 -0.053 0.000 1.073 73 R HN 0.310 8.540 8.270 -0.066 0.000 0.464 74 Q N 7.303 127.062 119.800 -0.068 0.000 3.147 74 Q HA 0.190 4.503 4.340 -0.045 0.000 0.224 74 Q C -0.180 175.794 176.000 -0.044 0.000 0.901 74 Q CA -0.128 55.643 55.803 -0.054 0.000 0.729 74 Q CB 1.291 29.993 28.738 -0.061 0.000 1.363 74 Q HN 0.428 8.653 8.270 -0.076 0.000 0.467 75 G N 3.977 112.757 108.800 -0.034 0.000 2.779 75 G HA2 -0.422 3.525 3.960 -0.022 0.000 0.284 75 G HA3 -0.422 3.524 3.960 -0.025 0.000 0.284 75 G C -0.140 174.746 174.900 -0.024 0.000 1.326 75 G CA 1.180 46.265 45.100 -0.026 0.000 0.983 75 G HN 0.470 8.740 8.290 -0.033 0.000 0.555 76 Q N 2.342 122.129 119.800 -0.022 0.000 2.118 76 Q HA 0.170 4.500 4.340 -0.017 0.000 0.219 76 Q C -1.279 174.710 176.000 -0.019 0.000 0.794 76 Q CA -0.677 55.116 55.803 -0.017 0.000 1.035 76 Q CB 1.652 30.384 28.738 -0.009 0.000 1.177 76 Q HN 0.373 8.630 8.270 -0.023 0.000 0.478 77 S N 0.752 116.433 115.700 -0.032 0.000 2.557 77 S HA 0.240 4.697 4.470 -0.022 0.000 0.291 77 S C -1.711 172.839 174.600 -0.083 0.000 1.116 77 S CA -0.683 57.495 58.200 -0.038 0.000 0.992 77 S CB 1.062 64.246 63.200 -0.027 0.000 1.028 77 S HN -0.698 7.533 8.310 -0.037 0.057 0.484 78 M N 5.628 125.159 119.600 -0.116 0.000 2.105 78 M HA 0.172 4.652 4.480 -0.226 -0.135 0.350 78 M C -0.412 175.616 176.300 -0.454 0.000 1.308 78 M CA -0.213 54.930 55.300 -0.262 0.000 1.108 78 M CB 0.166 32.606 32.600 -0.268 0.000 1.622 78 M HN 0.282 8.532 8.290 -0.067 0.000 0.468 79 I N 2.173 122.495 120.570 -0.412 0.000 2.437 79 I HA 0.176 4.189 4.170 -0.261 0.000 0.298 79 I C -1.545 174.272 176.117 -0.501 0.000 0.984 79 I CA -0.931 60.157 61.300 -0.353 0.000 1.214 79 I CB 0.972 38.885 38.000 -0.145 0.000 1.365 79 I HN -0.312 7.716 8.210 -0.303 0.000 0.469 80 Y N 4.832 125.135 120.300 0.005 0.000 2.679 80 Y HA 0.363 4.917 4.550 0.008 0.000 0.331 80 Y C -0.078 175.824 175.900 0.003 0.000 1.183 80 Y CA -1.946 56.158 58.100 0.008 0.000 1.290 80 Y CB 2.186 40.656 38.460 0.017 0.000 1.489 80 Y HN 0.008 8.376 8.280 0.147 0.000 0.583 81 S N -4.428 111.389 115.700 0.194 0.000 2.735 81 S HA 0.071 4.597 4.470 0.093 0.000 0.276 81 S C -1.619 173.021 174.600 0.067 0.000 0.957 81 S CA -0.220 58.037 58.200 0.096 0.000 0.933 81 S CB 0.418 63.647 63.200 0.049 0.000 1.182 81 S HN 0.156 8.616 8.310 0.250 0.000 0.459 82 L N 0.825 122.070 121.223 0.037 0.000 2.453 82 L HA -0.106 4.250 4.340 0.027 0.000 0.274 82 L C 0.217 177.091 176.870 0.006 0.000 1.270 82 L CA 0.728 55.580 54.840 0.019 0.000 0.822 82 L CB 0.048 42.108 42.059 0.001 0.000 1.091 82 L HN 0.578 8.828 8.230 0.033 0.000 0.546 83 D N -1.068 119.329 120.400 -0.006 0.000 2.197 83 D HA -0.058 4.572 4.640 -0.018 0.000 0.212 83 D C -0.420 175.849 176.300 -0.052 0.000 0.963 83 D CA 1.478 55.464 54.000 -0.023 0.000 0.864 83 D CB 1.289 42.075 40.800 -0.023 0.000 1.009 83 D HN 0.461 8.830 8.370 -0.002 0.000 0.479 84 D N -4.312 116.041 120.400 -0.078 0.000 3.344 84 D HA 0.212 4.767 4.640 -0.142 0.000 0.308 84 D C -0.272 175.907 176.300 -0.201 0.000 1.356 84 D CA -0.881 53.017 54.000 -0.171 0.000 0.998 84 D CB 2.767 43.399 40.800 -0.281 0.000 1.370 84 D HN -0.473 7.864 8.370 -0.054 0.000 0.610 85 I N -4.903 115.449 120.570 -0.363 0.000 3.928 85 I HA 0.322 4.411 4.170 -0.136 0.000 0.335 85 I C 0.450 176.453 176.117 -0.190 0.000 1.325 85 I CA 0.779 61.934 61.300 -0.242 0.000 1.107 85 I CB 0.154 38.029 38.000 -0.207 0.000 1.014 85 I HN 0.080 7.939 8.210 -0.585 0.000 0.400 86 H N 1.153 120.214 119.070 -0.015 0.000 2.415 86 H HA 0.077 4.627 4.556 -0.010 0.000 0.297 86 H C 2.027 177.347 175.328 -0.014 0.000 1.048 86 H CA 2.901 58.940 56.048 -0.014 0.000 1.365 86 H CB 0.173 29.922 29.762 -0.021 0.000 1.421 86 H HN 0.005 7.969 8.280 -0.402 0.074 0.533 87 V N -2.598 117.367 119.914 0.086 0.000 2.358 87 V HA -0.409 3.739 4.120 0.046 0.000 0.246 87 V C 1.251 177.362 176.094 0.028 0.000 1.047 87 V CA 3.300 65.626 62.300 0.044 0.000 1.035 87 V CB -0.590 31.247 31.823 0.022 0.000 0.658 87 V HN -0.278 7.946 8.190 0.056 0.000 0.452 88 A N -0.725 122.102 122.820 0.011 0.000 1.859 88 A HA -0.351 3.972 4.320 0.005 0.000 0.217 88 A C 1.773 179.362 177.584 0.009 0.000 1.198 88 A CA 3.102 55.141 52.037 0.003 0.000 0.629 88 A CB -0.748 18.244 19.000 -0.013 0.000 0.830 88 A HN 0.327 8.476 8.150 -0.002 0.000 0.446 89 T N -1.606 112.958 114.554 0.018 0.000 2.607 89 T HA -0.535 3.813 4.350 -0.003 0.000 0.267 89 T C 1.922 176.639 174.700 0.028 0.000 1.049 89 T CA 3.770 65.882 62.100 0.019 0.000 1.162 89 T CB -0.303 68.590 68.868 0.042 0.000 0.863 89 T HN -0.735 7.518 8.240 0.022 0.000 0.424 90 M N 1.898 121.526 119.600 0.046 0.000 2.204 90 M HA -0.597 3.919 4.480 0.059 0.000 0.255 90 M C 1.981 178.311 176.300 0.051 0.000 1.073 90 M CA 3.920 59.251 55.300 0.052 0.000 1.084 90 M CB 0.011 32.638 32.600 0.046 0.000 1.289 90 M HN -0.672 7.652 8.290 0.057 0.000 0.419 91 L N -2.613 118.634 121.223 0.040 0.000 2.021 91 L HA -0.448 3.924 4.340 0.053 0.000 0.215 91 L C 1.398 178.289 176.870 0.036 0.000 1.074 91 L CA 4.109 58.974 54.840 0.041 0.000 0.760 91 L CB -0.548 41.528 42.059 0.030 0.000 0.889 91 L HN -0.357 7.894 8.230 0.034 0.000 0.433 92 K N -2.571 117.835 120.400 0.010 0.000 1.965 92 K HA -0.449 3.858 4.320 -0.022 0.000 0.220 92 K C 2.424 179.022 176.600 -0.004 0.000 1.046 92 K CA 3.432 59.702 56.287 -0.027 0.000 0.974 92 K CB -0.539 31.911 32.500 -0.083 0.000 0.738 92 K HN -0.829 7.353 8.250 0.007 0.071 0.444 93 Q N -1.170 118.631 119.800 0.001 0.000 2.340 93 Q HA -0.436 3.974 4.340 0.117 0.000 0.215 93 Q C 2.276 178.377 176.000 0.168 0.000 0.998 93 Q CA 3.117 58.978 55.803 0.096 0.000 0.921 93 Q CB -0.197 28.599 28.738 0.098 0.000 0.926 93 Q HN -0.245 8.015 8.270 -0.016 0.000 0.426 94 A N -0.312 122.581 122.820 0.121 0.000 1.845 94 A HA -0.250 4.151 4.320 0.136 0.000 0.215 94 A C 1.982 179.665 177.584 0.163 0.000 1.195 94 A CA 3.246 55.363 52.037 0.132 0.000 0.616 94 A CB -0.959 18.102 19.000 0.102 0.000 0.832 94 A HN -0.292 7.756 8.150 0.085 0.154 0.443 95 I N -2.683 117.969 120.570 0.138 0.000 2.567 95 I HA -0.501 3.746 4.170 0.129 0.000 0.257 95 I C 2.006 178.260 176.117 0.228 0.000 1.184 95 I CA 2.412 63.798 61.300 0.145 0.000 1.451 95 I CB -1.768 36.292 38.000 0.100 0.000 1.089 95 I HN -0.150 8.121 8.210 0.103 0.000 0.441 96 H N 1.912 121.050 119.070 0.115 0.000 2.269 96 H HA -0.412 4.199 4.556 0.092 0.000 0.299 96 H C 2.912 178.373 175.328 0.223 0.000 1.058 96 H CA 3.416 59.546 56.048 0.137 0.000 1.246 96 H CB 0.419 30.265 29.762 0.139 0.000 1.376 96 H HN -0.278 8.035 8.280 0.285 0.138 0.503 97 H N 0.684 119.911 119.070 0.261 0.000 2.357 97 H HA -0.355 4.287 4.556 0.142 0.000 0.296 97 H C 1.181 176.573 175.328 0.107 0.000 1.108 97 H CA 2.963 59.094 56.048 0.138 0.000 1.273 97 H CB 0.283 30.073 29.762 0.046 0.000 1.367 97 H HN -0.606 7.949 8.280 0.458 0.000 0.498 98 A N -3.194 119.755 122.820 0.216 0.000 1.883 98 A HA -0.264 4.130 4.320 0.124 0.000 0.217 98 A C 1.027 178.656 177.584 0.076 0.000 1.186 98 A CA 2.097 54.211 52.037 0.128 0.000 0.624 98 A CB -0.096 18.979 19.000 0.125 0.000 0.822 98 A HN -0.548 7.757 8.150 0.269 0.007 0.444 99 N N -2.046 116.714 118.700 0.099 0.000 3.105 99 N HA 0.052 4.818 4.740 0.043 0.000 0.256 99 N C -1.426 174.104 175.510 0.033 0.000 1.174 99 N CA -0.300 52.786 53.050 0.062 0.000 1.030 99 N CB -0.294 38.232 38.487 0.065 0.000 1.305 99 N HN -0.302 7.978 8.380 0.142 0.185 0.509 100 H N 3.996 122.995 119.070 -0.118 0.000 2.655 100 H HA 0.239 4.681 4.556 -0.189 0.000 0.309 100 H C -0.954 174.308 175.328 -0.110 0.000 1.180 100 H CA -2.691 53.260 56.048 -0.162 0.000 1.087 100 H CB -0.486 29.137 29.762 -0.232 0.000 1.494 100 H HN -0.494 7.834 8.280 0.080 0.000 0.515 101 P HA 0.045 4.444 4.420 -0.035 0.000 0.252 101 P C -0.842 176.398 177.300 -0.099 0.000 1.265 101 P CA -0.157 62.906 63.100 -0.061 0.000 0.775 101 P CB -0.763 30.915 31.700 -0.037 0.000 1.128 102 K N 0.244 120.531 120.400 -0.189 0.000 2.749 102 K HA -0.413 3.764 4.320 -0.238 0.000 0.144 102 K C -0.404 176.135 176.600 -0.101 0.000 1.320 102 K CA 0.921 57.097 56.287 -0.185 0.000 0.889 102 K CB -0.169 32.231 32.500 -0.165 0.000 0.546 102 K HN -0.652 7.302 8.250 -0.285 0.125 1.043 103 E N 0.000 120.152 120.200 -0.080 0.000 2.725 103 E HA 0.000 4.323 4.350 -0.045 0.000 0.291 103 E CA 0.000 56.370 56.400 -0.050 0.000 0.976 103 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 103 E HN 0.000 8.307 8.360 -0.089 0.000 0.440